smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(=S)NC(=CN)C#N | CNC(=S)NC(C#N)=CN | false | CCC(C)CC(CC)CC | 156.214 | 42.6768 | -0.59602 | 3 | 3 | 18 | 73.87 | |
CC1C(C)N1S(=O)(=O)NN | CC1C(C)N1S(=O)(=O)NN | true | CCC(C)(C)C1C(C)C1C | C1CN1 | 165.218 | 37.0059 | -1.2129 | 3 | 2 | 21 | 75.2 |
CC1C=CN2C1CS2(=O)=O | CC1C=CN2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)CC2CC=CN21 | 159.21 | 37.7178 | 0.1638 | 2 | 0 | 19 | 37.38 |
CON=CCC1=CN=CS1 | CON=CCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.21 | 41.319 | 1.3178 | 4 | 0 | 18 | 34.48 |
CNC1=C2N(C)CC2=CS1 | CNc1scc2c1N(C)C2 | false | CCC1CCC2CC(C)C12 | c1scc2c1CN2 | 154.238 | 45.9727 | 1.7396 | 3 | 1 | 20 | 15.27 |
OC1C2CNC1S(=O)(=O)N2 | O=S1(=O)NC2CNC1C2O | false | CC1C2CCC1C(C)(C)C2 | O=S1(=O)NC2CNC1C2 | 164.186 | 33.641 | -2.4218 | 4 | 3 | 18 | 78.43 |
CC1(C#N)C(O)CS1(=O)=O | CC1(C#N)C(O)CS1(=O)=O | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCC1 | 161.182 | 33.8116 | -0.94202 | 4 | 1 | 17 | 78.16 |
C1OC1C=CC1=NSN=C1 | C(=CC1CO1)c1cnsn1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CO1)c1cnsn1 | 154.194 | 38.683 | 0.9501 | 4 | 0 | 16 | 38.31 |
ON1C=CCCNS1(=O)=O | O=S1(=O)NCCC=CN1O | false | CC1CCCCCC1(C)C | O=S1(=O)NC=CCCN1 | 164.186 | 34.305 | -0.5706 | 3 | 2 | 18 | 69.64 |
CC(=C)CC1=CC(N)=CS1 | C=C(C)Cc1cc(N)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 153.25 | 47.2494 | 2.4489 | 2 | 1 | 21 | 26.02 |
CC1CNN2SC(=O)N=C12 | CC1CNn2sc(=O)nc21 | false | CC1CC2CCC(C)C2C1 | O=c1nc2n(s1)NCC2 | 157.198 | 39.0167 | -0.0346 | 5 | 1 | 17 | 46.92 |
O=S1(=O)NC=CCC11CO1 | O=S1(=O)NC=CCC12CO2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)NC=CCC12CO2 | 161.182 | 34.4955 | -0.4503 | 3 | 1 | 17 | 58.7 |
CC(C)(CC=O)S(C)(=O)=O | CC(C)(CC=O)S(C)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 164.226 | 39.6038 | 0.3986 | 3 | 0 | 22 | 51.21 | |
CC1=CN(N)C(=S)N(O)C1 | CC1=CN(N)C(=S)N(O)C1 | true | CC1CC(C)C(C)C(C)C1 | S=C1NC=CCN1 | 159.214 | 40.8739 | 0.0556 | 3 | 2 | 19 | 52.73 |
CCCN=C1NNC(=O)S1 | CCCN=c1[nH][nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH][nH]c(=O)s1 | 159.214 | 40.0114 | 0.0752 | 3 | 2 | 19 | 61.01 |
NC1=CC2=C(N1)C=C(O)S2 | Nc1cc2sc(O)cc2[nH]1 | false | CC1CC2CC(C)CC2C1 | c1cc2sccc2[nH]1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
CC1=CC2=C(ONC2=O)S1 | Cc1cc2c(=O)[nH]oc2s1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]oc2sccc12 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
NC(=S)N(O)C(=N)CC#C | C#CCC(=N)N(O)C(N)=S | false | CCCC(C)C(C)C(C)C | 157.198 | 41.5876 | -0.07823 | 3 | 3 | 17 | 73.34 | |
OC1=C(OC2CC2)N=CS1 | Oc1scnc1OC1CC1 | false | CC1CCCC1CC1CC1 | c1nc(OC2CC2)cs1 | 157.194 | 37.4288 | 1.3899 | 4 | 1 | 17 | 42.35 |
CCCC(N)C1=NSC=C1 | CCCC(N)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.254 | 43.9504 | 1.943 | 3 | 1 | 22 | 38.91 |
CC1(CN1S(C)(=O)=O)C=C | C=CC1(C)CN1S(C)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CN1 | 161.226 | 40.1518 | 0.2063 | 2 | 0 | 21 | 37.15 |
OC1C2OC2C2=C1SN=C2 | OC1c2sncc2C2OC12 | false | CC1C2CCCC2C2CC12 | c1nsc2c1C1OC1C2 | 155.178 | 34.6878 | 0.63 | 4 | 1 | 15 | 45.65 |
CN(C)C1=C(C)N=C(C)S1 | Cc1nc(C)c(N(C)C)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 156.254 | 45.915 | 1.82594 | 3 | 0 | 22 | 16.13 |
COC1=CN=C(S1)N(C)C | COc1cnc(N(C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 158.226 | 42.993 | 1.2177 | 4 | 0 | 20 | 25.36 |
OC1=CN2CC(=N)N=C2S1 | N=C1CN2C=C(O)SC2=N1 | false | CC1CC2CC(C)CC2C1 | N=C1CN2C=CSC2=N1 | 155.182 | 40.1705 | 0.73897 | 4 | 2 | 15 | 59.68 |
NC12CC(NS1(=O)=O)C=C2 | NC12C=CC(C1)NS2(=O)=O | false | CC1(C)CC2CCC1(C)C2 | O=S1(=O)NC2C=CC1C2 | 160.198 | 36.5189 | -1.0971 | 3 | 2 | 18 | 72.19 |
CC(C)COS(=O)(=O)C#N | CC(C)COS(=O)(=O)C#N | true | CCC(C)(C)CCC(C)C | 163.198 | 35.3228 | 0.46988 | 4 | 0 | 19 | 67.16 | |
COC=CC1=CC=C(C)S1 | COC=Cc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.234 | 45.099 | 2.67362 | 2 | 0 | 20 | 9.23 |
OC1C2CS(=O)(=O)CC1N2 | O=S1(=O)CC2NC(C1)C2O | false | CC1C2CC1CC(C)(C)C2 | O=S1(=O)CC2CC(C1)N2 | 163.198 | 35.3723 | -1.8839 | 4 | 2 | 19 | 66.4 |
O=S1(=O)CCC2C(C#C)N12 | C#CC1C2CCS(=O)(=O)N12 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)CCC2CN21 | 157.194 | 36.6518 | -0.5941 | 2 | 0 | 17 | 37.15 |
CC(N)CN1SC(=O)N=C1 | CC(N)Cn1cnc(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1nc[nH]s1 | 159.214 | 40.0234 | -0.348 | 5 | 1 | 19 | 60.91 |
CN(O)S(=O)(=O)CC1CC1 | CN(O)S(=O)(=O)CC1CC1 | true | CC(C)C(C)(C)CC1CC1 | C1CC1 | 165.214 | 36.0603 | 0.0472 | 3 | 1 | 21 | 57.61 |
C1C=NN=CC2=CSN=C12 | C1=NN=Cc2csnc2C1 | false | C1CCC2CCCC2CC1 | C1=NN=Cc2csnc2C1 | 151.194 | 41.904 | 1.1039 | 4 | 0 | 15 | 37.61 |
CNC(=S)NC(C)=CC=O | CNC(=S)NC(C)=CC=O | true | CCCC(C)CC(C)CC | 158.226 | 44.6144 | 0.183 | 2 | 2 | 20 | 41.13 | |
CC(=CN=CN)S(O)(=O)=O | CC(=CN=CN)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 164.186 | 37.985 | -0.2775 | 3 | 2 | 18 | 92.75 | |
CC1=CSC(=C1)C(=C)C=C | C=CC(=C)c1cc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 150.246 | 48.287 | 3.25572 | 1 | 0 | 20 | 0 |
C1C2N1CCC1=CSN=C21 | c1snc2c1CCN1CC21 | false | C1CC2CCC3CC3C2C1 | c1snc2c1CCN1CC21 | 152.222 | 40.132 | 1.0559 | 3 | 0 | 18 | 15.9 |
NC1=CSC(CC2CC2)=N1 | Nc1csc(CC2CC2)n1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CC2)n1 | 154.238 | 42.9544 | 1.6778 | 3 | 1 | 20 | 38.91 |
CC1=CC(CC2CC2)=CS1 | Cc1cc(CC2CC2)cs1 | false | CC1CCC(CC2CC2)C1 | c1cc(CC2CC2)cs1 | 152.262 | 45.484 | 3.00902 | 1 | 0 | 22 | 0 |
CC1=CC=C(S1)C=CC=O | Cc1ccc(C=CC=O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.218 | 44.154 | 2.26862 | 2 | 0 | 18 | 17.07 |
CC1(N)CC(=C)NS1(=O)=O | C=C1CC(C)(N)S(=O)(=O)N1 | false | CC1CC(C)(C)C(C)(C)C1 | C=C1CCS(=O)(=O)N1 | 162.214 | 38.4049 | -0.5019 | 3 | 2 | 20 | 72.19 |
O=C1C2CN2C2=C1SN=N2 | O=C1c2snnc2N2CC12 | false | CC1C2CCCC2C2CC12 | O=C1c2snnc2N2CC12 | 153.166 | 35.3735 | -0.077 | 5 | 0 | 13 | 45.86 |
CC(C)C1=C(Cl)C=CN1C | CC(C)c1c(Cl)ccn1C | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 157.644 | 44.512 | 2.8019 | 1 | 0 | 22 | 4.93 |
CC(CNC(N)=S)ON=C | C=NOC(C)CNC(N)=S | false | CCCC(C)CCC(C)C | 161.23 | 44.8841 | -0.1597 | 3 | 2 | 21 | 59.64 | |
CCC1=C(CC)C(N)=NS1 | CCc1snc(N)c1CC | false | CCC1CCC(C)C1CC | c1cnsc1 | 156.254 | 45.2824 | 1.8501 | 3 | 1 | 22 | 38.91 |
ON1CC(=NNC1=S)C#C | C#CC1=NNC(=S)N(O)C1 | false | CCC1CCC(C)C(C)C1 | S=C1NCC=NN1 | 155.182 | 40.4942 | -0.4451 | 3 | 2 | 15 | 47.86 |
OS(=O)(=O)CC#CC1CO1 | O=S(=O)(O)CC#CC1CO1 | false | CC(C)(C)CCCC1CC1 | C1CO1 | 162.166 | 33.9316 | -0.7236 | 3 | 1 | 16 | 66.9 |
CCC1=C(Cl)C=C(O1)C=C | C=Cc1cc(Cl)c(CC)o1 | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 156.612 | 43.187 | 3.1384 | 1 | 0 | 19 | 13.14 |
CC1=CN(C=C1)S(O)(=O)=O | Cc1ccn(S(=O)(=O)O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 161.182 | 36.1156 | 0.44742 | 3 | 1 | 17 | 59.3 |
CC1=C(SC=C1C#N)C=O | Cc1c(C#N)csc1C=O | false | CCC1CCC(CC)C1C | c1ccsc1 | 151.19 | 39.1585 | 1.7407 | 3 | 0 | 15 | 40.86 |
CC1CC2CCNC(=S)N12 | CC1CC2CCNC(=S)N12 | true | CC1CCCC2CC(C)C12 | S=C1NCCC2CCN12 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.27 |
CC(N)C1CCNC(=S)N1 | CC(N)C1CCNC(=S)N1 | true | CC1CCCC(C(C)C)C1 | S=C1NCCCN1 | 159.258 | 45.7908 | -0.43 | 2 | 3 | 23 | 50.08 |
O=C1CCNS(=O)(=O)C=C1 | O=C1C=CS(=O)(=O)NCC1 | false | CC1CCCC(C)(C)CC1 | O=C1C=CS(=O)(=O)NCC1 | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
CC(=CN)S(=O)(=O)C(N)=O | CC(=CN)S(=O)(=O)C(N)=O | true | CCC(C)C(C)(C)C(C)C | 164.186 | 36.4476 | -0.7001 | 4 | 2 | 18 | 103.25 | |
CNCCNC1=NC=CS1 | CNCCNc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.242 | 44.5304 | 0.7744 | 4 | 2 | 21 | 36.95 |
CC(=C)CC1CS(=O)(=O)C1 | C=C(C)CC1CS(=O)(=O)C1 | false | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCC1 | 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
CC#CCC(=O)S(O)(=O)=O | CC#CCC(=O)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 162.166 | 34.6226 | -0.1858 | 3 | 1 | 16 | 71.44 | |
NN=C(C1CC1)S(O)(=O)=O | NN=C(C1CC1)S(=O)(=O)O | false | CCC(C1CC1)C(C)(C)C | C1CC1 | 164.186 | 35.895 | -0.4436 | 4 | 2 | 18 | 92.75 |
OC1=C2NC(C#C)C2=CS1 | C#CC1Nc2c1csc2O | false | CCC1CC2C(C)CCC12 | c1scc2c1CN2 | 151.19 | 41.1805 | 1.5535 | 3 | 2 | 15 | 32.26 |
CCOC(=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(=O)OCC | false | CCCC(C)C(C)(C)CC | 162.166 | 34.7748 | 0.1484 | 4 | 0 | 16 | 60.44 | |
CNC(=S)N1NC(C)C=C1 | CNC(=S)N1C=CC(C)N1 | false | CCC(C)C1CCC(C)C1 | C1=CNNC1 | 157.242 | 45.2344 | 0.2131 | 2 | 2 | 21 | 27.3 |
COC(NC(=S)NN)=CC | CC=C(NC(=S)NN)OC | false | CCC(C)CC(CC)CC | 161.23 | 43.8228 | -0.1681 | 3 | 3 | 21 | 59.31 | |
NC1=CC=C(NCC#C)S1 | C#CCNc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.222 | 46.0541 | 1.3754 | 3 | 2 | 18 | 38.05 |
CNC1=C(C)N(C)C(=N)S1 | CNc1sc(=N)n(C)c1C | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 157.242 | 43.4284 | 0.91619 | 4 | 2 | 21 | 40.81 |
CCC1=NC(C=NO)=CS1 | CCc1nc(C=NO)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.21 | 40.8725 | 1.5136 | 4 | 1 | 18 | 45.48 |
CC1(C)C2OCS(=O)(=O)C12 | CC1(C)C2OCS(=O)(=O)C21 | false | CC1(C)CCC2C1C2(C)C | O=S1(=O)COC2CC21 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 43.37 |
CN1N=C2N=CSC2=C1O | Cn1nc2ncsc2c1O | false | CC1CC2CCCC2C1C | c1nc2n[nH]cc2s1 | 155.182 | 38.0508 | 0.7354 | 5 | 1 | 15 | 50.94 |
NN1OC(C=C)=C(Cl)C1=N | C=Cc1on(N)c(=N)c1Cl | false | CCC1CC(C)C(C)C1C | N=c1cco[nH]1 | 159.576 | 37.8041 | 0.57077 | 4 | 2 | 16 | 67.94 |
COC=C1C=COS1(=O)=O | COC=C1C=COS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1C=COS1(=O)=O | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
CC#CC(CO)S(O)(=O)=O | CC#CC(CO)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 164.182 | 35.8724 | -0.7416 | 3 | 2 | 18 | 74.6 | |
CC(C=O)C1=CC(C)=CS1 | Cc1csc(C(C)C=O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.234 | 43.535 | 2.35892 | 2 | 0 | 20 | 17.07 |
NCC1=CC2=NSN=C2O1 | NCc1cc2nsnc2o1 | false | CCC1CC2CCCC2C1 | c1cc2nsnc2o1 | 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
CC(O)C#CC1=CC=CS1 | CC(O)C#Cc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 152.218 | 42.8778 | 1.4804 | 2 | 1 | 18 | 20.23 |
CC=CCN=C1SNC=N1 | CC=CCN=c1nc[nH]s1 | false | CCCCCC1CCCC1 | N=c1nc[nH]s1 | 155.226 | 41.7087 | 0.948 | 3 | 1 | 19 | 41.04 |
CNN1SC(=CC1=O)C#C | C#Cc1cc(=O)n(NC)s1 | false | CCC1CC(C)C(CC)C1 | O=c1ccs[nH]1 | 154.194 | 41.7987 | 0.0644 | 4 | 1 | 16 | 34.03 |
O=CC=COC1=CC=NS1 | O=CC=COc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.178 | 37.946 | 1.2345 | 4 | 0 | 15 | 39.19 |
CCC1=CC(CCO)=CS1 | CCc1cc(CCO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.25 | 44.4868 | 1.8453 | 2 | 1 | 22 | 20.23 |
NN1C(O)=CC2=CSC=C12 | Nn1c(O)cc2cscc21 | false | CC1CC2CCCC2C1C | c1cc2cscc2[nH]1 | 154.194 | 41.6302 | 1.1222 | 4 | 2 | 16 | 51.18 |
NC1=CNSC1=NCC#N | N#CCN=c1s[nH]cc1N | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 154.198 | 39.1251 | 0.08268 | 4 | 2 | 16 | 77.96 |
CN=CN1CCN(O)C1=S | CN=CN1CCN(O)C1=S | true | CCCC1CCC(C)C1C | S=C1NCCN1 | 159.214 | 42.2125 | -0.0638 | 3 | 1 | 19 | 39.07 |
CN(C)N=C1NC=C(O)S1 | CN(C)N=c1[nH]cc(O)s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 159.214 | 39.5845 | 0.1591 | 4 | 2 | 19 | 51.62 |
CC(C)C1=C2NCC2=CS1 | CC(C)c1scc2c1NC2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CN2 | 153.25 | 45.7347 | 2.797 | 2 | 1 | 21 | 12.03 |
CC1NCC2=C1SC(=O)S2 | CC1NCc2sc(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1sc2c(s1)CNC2 | 173.262 | 43.7207 | 1.334 | 4 | 1 | 17 | 29.1 |
NC1=NC2=CSC=C2N=C1 | Nc1cnc2cscc2n1 | false | CC1CCC2CCCC2C1 | c1cnc2cscc2n1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
OC1=C(C#C)C(=NS1)C#C | C#Cc1nsc(O)c1C#C | false | CCC1CCC(C)C1CC | c1cnsc1 | 149.174 | 39.6488 | 0.8113 | 3 | 1 | 13 | 33.12 |
CCN1C2CC2CS1(=O)=O | CCN1C2CC2CS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)CC2CC2N1 | 161.226 | 38.0618 | 0.0402 | 2 | 0 | 21 | 37.38 |
O=S1(=O)CCC2=C1C=CC2 | O=S1(=O)CCC2=C1C=CC2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2=C1C=CC2 | 156.206 | 39.1868 | 1.0189 | 2 | 0 | 18 | 34.14 |
NCC1=CC(N)=NC=C1Cl | NCc1cc(N)ncc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 157.604 | 41.5508 | 0.7759 | 3 | 2 | 18 | 64.93 |
NC1=C2CC(=O)NC2=CS1 | Nc1scc2c1CC(=O)N2 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2cscc2N1 | 154.194 | 41.0651 | 0.8249 | 3 | 2 | 16 | 55.12 |
OCC12CC1S(=O)(=O)NC2 | O=S1(=O)NCC2(CO)CC21 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)NCC2CC21 | 163.198 | 34.8463 | -1.3296 | 3 | 2 | 19 | 66.4 |
NC1=C(O)C(=NS1)[N+]([O-])=O | Nc1snc([N+](=O)[O-])c1O | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 161.142 | 34.8456 | 0.3391 | 6 | 2 | 13 | 102.28 |
CCOS(=O)(=O)OC(C)=C | C=C(C)OS(=O)(=O)OCC | false | CCCC(C)(C)CC(C)C | 166.198 | 36.4448 | 0.8179 | 4 | 0 | 20 | 52.6 | |
ON=C1SNC(=N1)C1CC1 | ON=c1nc(C2CC2)[nH]s1 | false | CCC1CCC(C2CC2)C1 | N=c1nc(C2CC2)[nH]s1 | 157.198 | 35.7892 | 0.6385 | 4 | 2 | 17 | 61.27 |
CC(=C)CCC1=NC=NS1 | C=C(C)CCc1ncns1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 154.238 | 43.044 | 2.0468 | 3 | 0 | 20 | 25.78 |
CN1CC2(C)CN2S1(=O)=O | CN1CC2(C)CN2S1(=O)=O | true | CC1CC2(C)CC2C1(C)C | O=S1(=O)NCC2CN21 | 162.214 | 36.6608 | -0.7491 | 2 | 0 | 20 | 40.39 |
CC1C=C(C)NC(=S)N1O | CC1=CC(C)N(O)C(=S)N1 | false | CC1CC(C)C(C)C(C)C1 | S=C1NC=CCN1 | 158.226 | 42.5782 | 0.858 | 2 | 2 | 20 | 35.5 |
NS(=O)(=O)CCCON=C | C=NOCCCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 166.202 | 38.0922 | -0.7028 | 4 | 1 | 20 | 81.75 | |
NC1=CC(C=C)=C(Cl)C=N1 | C=Cc1cc(N)ncc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 154.6 | 43.7504 | 1.9602 | 2 | 1 | 17 | 38.91 |
COC=CC1=C(O)SC=C1 | COC=Cc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.206 | 42.0268 | 2.0708 | 3 | 1 | 18 | 29.46 |
OC1CC1NC1=CN=NS1 | OC1CC1Nc1cnns1 | false | CC1CC1CC1CCCC1 | c1nnsc1NC1CC1 | 157.198 | 37.9435 | 0.0832 | 5 | 2 | 17 | 58.04 |
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